methyl 3-[[[3-(3-fluorophenyl)benzoyl]amino]methyl]-5-(pyrazine-2-carbonylamino)benzoate

C27H21FN4O4 — CID 42355828

IUPACmethyl 3-[[[3-(3-fluorophenyl)benzoyl]amino]methyl]-5-(pyrazine-2-carbonylamino)benzoate
SMILESCOC(=O)c1cc(CNC(=O)c2cccc(-c3cccc(F)c3)c2)cc(NC(=O)c2cnccn2)c1
InChIInChI=1S/C27H21FN4O4/c1-36-27(35)21-10-17(11-23(14-21)32-26(34)24-16-29-8-9-30-24)15-31-25(33)20-6-2-4-18(12-20)19-5-3-7-22(28)13-19/h2-14,16H,15H2,1H3,(H,31,33)(H,32,34)
InChIKeyARUOPIZBHPDANT-UHFFFAOYSA-N
MW484.49 g/mol
LogP4.25
Rot. Bonds7

About methyl 3-[[[3-(3-fluorophenyl)benzoyl]amino]methyl]-5-(pyrazine-2-carbonylamino)benzoate

methyl 3-[[[3-(3-fluorophenyl)benzoyl]amino]methyl]-5-(pyrazine-2-carbonylamino)benzoate (PubChem CID 42355828) has the molecular formula C27H21FN4O4 and a molecular weight of 484.49 g/mol. Its IUPAC name is methyl 3-[[[3-(3-fluorophenyl)benzoyl]amino]methyl]-5-(pyrazine-2-carbonylamino)benzoate.

Molecular Properties

Compound Namemethyl 3-[[[3-(3-fluorophenyl)benzoyl]amino]methyl]-5-(pyrazine-2-carbonylamino)benzoate
PubChem CID42355828
Molecular FormulaC27H21FN4O4
Molecular Weight484.49 g/mol
Exact Mass484.15
IUPAC Namemethyl 3-[[[3-(3-fluorophenyl)benzoyl]amino]methyl]-5-(pyrazine-2-carbonylamino)benzoate
SMILESCOC(=O)c1cc(CNC(=O)c2cccc(-c3cccc(F)c3)c2)cc(NC(=O)c2cnccn2)c1
InChIInChI=1S/C27H21FN4O4/c1-36-27(35)21-10-17(11-23(14-21)32-26(34)24-16-29-8-9-30-24)15-31-25(33)20-6-2-4-18(12-20)19-5-3-7-22(28)13-19/h2-14,16H,15H2,1H3,(H,31,33)(H,32,34)
InChIKeyARUOPIZBHPDANT-UHFFFAOYSA-N
XLogP4.25
TPSA110.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.49
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 3-(pyrazine-2-carbonylamino)benzoate
CID 862107
methyl 3-[[(3-fluorobenzoyl)amino]methyl]-5-[(2-pyrazol-1-ylacetyl)amino]benzoate
CID 25290649
methyl 3-[3-(3-fluorophenyl)prop-2-enoylamino]-5-[(pyridine-2-carbonylamino)methyl]benzoate
CID 74416619
methyl 3-[[(4-imidazol-1-ylbenzoyl)amino]methyl]-5-[(3-methoxybenzoyl)amino]benzoate
CID 42431459
N-[4-(3-fluorophenyl)-1,3-thiazol-2-yl]pyrazine-2-carboxamide
CID 36539472
methyl 3-[[5-[(4-fluorophenyl)methylcarbamoyl]pyrimidin-2-yl]amino]benzoate
CID 109257227
methyl 3-[(2-methylpropanoylamino)methyl]-5-[[3-(trifluoromethyl)benzoyl]amino]benzoate
CID 25293358
methyl 3-[[(E)-3-phenylprop-2-enoyl]amino]-5-[(pyridine-2-carbonylamino)methyl]benzoate
CID 42367388
N-benzyl-5-(3-fluorophenyl)pyridine-3-carboxamide
CID 42845762
3-[[5-(3-fluorophenyl)pyrimidin-2-yl]amino]-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide
CID 164589472
methyl 3-[(2-fluorobenzoyl)amino]-5-[(1,2,5-thiadiazole-3-carbonylamino)methyl]benzoate
CID 42356131
N-[(3,5-dimethoxyphenyl)methyl]pyrazine-2-carboxamide
CID 24746893

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[[3-(3-fluorophenyl)benzoyl]amino]methyl]-5-(pyrazine-2-carbonylamino)benzoate?
The IUPAC name of methyl 3-[[[3-(3-fluorophenyl)benzoyl]amino]methyl]-5-(pyrazine-2-carbonylamino)benzoate (CID 42355828) is methyl 3-[[[3-(3-fluorophenyl)benzoyl]amino]methyl]-5-(pyrazine-2-carbonylamino)benzoate.
What is the SMILES notation for methyl 3-[[[3-(3-fluorophenyl)benzoyl]amino]methyl]-5-(pyrazine-2-carbonylamino)benzoate?
The canonical SMILES for methyl 3-[[[3-(3-fluorophenyl)benzoyl]amino]methyl]-5-(pyrazine-2-carbonylamino)benzoate is COC(=O)c1cc(CNC(=O)c2cccc(-c3cccc(F)c3)c2)cc(NC(=O)c2cnccn2)c1.
What is the InChIKey of methyl 3-[[[3-(3-fluorophenyl)benzoyl]amino]methyl]-5-(pyrazine-2-carbonylamino)benzoate?
The InChIKey is ARUOPIZBHPDANT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21FN4O4/c1-36-27(35)21-10-17(11-23(14-21)32-26(34)24-16-29-8-9-30-24)15-31-25(33)20-6-2-4-18(12-20)19-5-3-7-22(28)13-19/h2-14,16H,15H2,1H3,(H,31,33)(H,32,34).
What are the key properties of methyl 3-[[[3-(3-fluorophenyl)benzoyl]amino]methyl]-5-(pyrazine-2-carbonylamino)benzoate?
methyl 3-[[[3-(3-fluorophenyl)benzoyl]amino]methyl]-5-(pyrazine-2-carbonylamino)benzoate has a molecular weight of 484.49 g/mol, XLogP of 4.25, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[[3-(3-fluorophenyl)benzoyl]amino]methyl]-5-(pyrazine-2-carbonylamino)benzoate is sourced from PubChem (CID 42355828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).